2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid

C13H17NO4 — CID 112508882

IUPAC2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid
SMILESCOCCC(=O)NC(C(=O)O)c1ccccc1C
InChIInChI=1S/C13H17NO4/c1-9-5-3-4-6-10(9)12(13(16)17)14-11(15)7-8-18-2/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGKLZQSQCTFZKGY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.27
Rot. Bonds6

About 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid

2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid (PubChem CID 112508882) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid
PubChem CID112508882
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid
SMILESCOCCC(=O)NC(C(=O)O)c1ccccc1C
InChIInChI=1S/C13H17NO4/c1-9-5-3-4-6-10(9)12(13(16)17)14-11(15)7-8-18-2/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGKLZQSQCTFZKGY-UHFFFAOYSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid (CID 112508882) is 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid is COCCC(=O)NC(C(=O)O)c1ccccc1C.
What is the InChIKey of 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid?
The InChIKey is GKLZQSQCTFZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-3-4-6-10(9)12(13(16)17)14-11(15)7-8-18-2/h3-6,12H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid?
2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 112508882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).